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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for NH2CH2CN (Aminoacetonitrile)
1A' CS
1910171554
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2 INChIKey=DFNYGALUNNFWKJ-UHFFFAOYSA-N
LSDA/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.4371 |
0.7173 |
0.0000 |
|
1.5491 |
0.4243 |
0.0000 |
C2 |
0.0000 |
0.8203 |
0.0000 |
|
0.5472 |
-0.6111 |
0.0000 |
C3 |
0.7201 |
-0.4514 |
0.0000 |
|
-0.8376 |
-0.1440 |
0.0000 |
N4 |
1.2356 |
-1.4996 |
0.0000 |
|
-1.9208 |
0.2930 |
0.0000 |
H5 |
-1.7826 |
0.2271 |
0.8293 |
|
1.4796 |
1.0199 |
0.8293 |
H6 |
-1.7826 |
0.2271 |
-0.8293 |
|
1.4796 |
1.0199 |
-0.8293 |
H7 |
0.3279 |
1.4043 |
0.8800 |
|
0.6925 |
-1.2649 |
0.8800 |
H8 |
0.3279 |
1.4043 |
-0.8800 |
|
0.6925 |
-1.2649 |
-0.8800 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.4408 |
2.4534 |
3.4725 |
1.0234 |
1.0234 |
2.0885 |
2.0885 |
C2 |
1.4408 |
|
1.4614 |
2.6284 |
2.0536 |
2.0536 |
1.1059 |
1.1059 |
C3 |
2.4534 |
1.4614 |
|
1.1681 |
2.7224 |
2.7224 |
2.0909 |
2.0909 |
N4 |
3.4725 |
2.6284 |
1.1681 |
| 3.5748 |
3.5748 |
3.1672 |
3.1672 |
H5 |
1.0234 |
2.0536 |
2.7224 |
3.5748 |
| 1.6586 |
2.4171 |
2.9600 |
H6 |
1.0234 |
2.0536 |
2.7224 |
3.5748 |
1.6586 |
| 2.9600 |
2.4171 |
H7 |
2.0885 |
1.1059 |
2.0909 |
3.1672 |
2.4171 |
2.9600 |
| 1.7600 |
H8 |
2.0885 |
1.1059 |
2.0909 |
3.1672 |
2.9600 |
2.4171 |
1.7600 |
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Maximum atom distance is 3.5748Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.418 |
|
C2 |
C3 |
N4 |
176.669 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
109.480 |
|
N1 |
C2 |
H8 |
109.480 |
C2 |
N1 |
H5 |
111.776 |
|
C2 |
N1 |
H6 |
111.776 |
C3 |
C2 |
H7 |
108.268 |
|
C3 |
C2 |
H8 |
108.268 |
H5 |
N1 |
H6 |
108.260 |
|
H7 |
C2 |
H8 |
105.454 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.